GENERAL INFO

Title: /transition_states TS_G15_G9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C16H16F12N8Si2Zn
Calculation type: Geometry optimization Structure
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -4609.56972125 Eh
Zero-point correction 0.339437 Eh
Thermal correction to Energy 0.379447 Eh
Thermal correction to Enthalpy 0.380391 Eh
Thermal correction to Gibbs Free Energy 0.261752 Eh
Sum of electronic and zero-point Energies -4609.230284 Eh
Sum of electronic and thermal Energies -4609.190274 Eh
Sum of electronic and thermal Enthalpies -4609.189330 Eh
Sum of electronic and thermal Free Energies -4609.307969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 -3.0739 10.7528 11.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.8612 -296.4258 -305.5783 -26.6911 -23.8817 -25.2902

JOB |

Energies

Energy Value Units
SCF Done: -4609.56972125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 -3.0739 10.7528 11.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.8612 -296.4257 -305.5783 -26.6910 -23.8817 -25.2903

JOB |

Energies

Energy Value Units
SCF Done: -4612.67807037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7606 -2.8854 10.7118 11.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.2386 -303.3142 -312.5467 -26.6995 -24.6046 -24.9103

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